N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide

C24H19FN2O4 — CID 8873846

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19FN2O4/c25-18-9-5-16(6-10-18)8-12-23(28)27-20-4-2-1-3-19(20)24(29)26-14-17-7-11-21-22(13-17)31-15-30-21/h1-13H,14-15H2,(H,26,29)(H,27,28)/b12-8+
InChIKeyMYJAWWBEFXFHOR-XYOKQWHBSA-N
MW418.42 g/mol
LogP4.14
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 8873846) has the molecular formula C24H19FN2O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
PubChem CID8873846
Molecular FormulaC24H19FN2O4
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19FN2O4/c25-18-9-5-16(6-10-18)8-12-23(28)27-20-4-2-1-3-19(20)24(29)26-14-17-7-11-21-22(13-17)31-15-30-21/h1-13H,14-15H2,(H,26,29)(H,27,28)/b12-8+
InChIKeyMYJAWWBEFXFHOR-XYOKQWHBSA-N
XLogP4.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 8934605
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 16551611
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
CID 3876341
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 6219773
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 119680351
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide (CID 8873846) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide is O=C(/C=C/c1ccc(F)cc1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is MYJAWWBEFXFHOR-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H19FN2O4/c25-18-9-5-16(6-10-18)8-12-23(28)27-20-4-2-1-3-19(20)24(29)26-14-17-7-11-21-22(13-17)31-15-30-21/h1-13H,14-15H2,(H,26,29)(H,27,28)/b12-8+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 418.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 8873846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).